Accuracy
caso4.2h2or
2778 CaSO4.(H2O)2 (Geo)
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REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
CaSO4.(H2O)2
<> <Ca-S> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.43731815 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.59149600 +1 93.1010599 +1 0.0000000 +0 1 2 0
O 1.51248385 +1 84.5127523 +1 -172.2030895 +1 3 1 2
O 1.58174526 +1 51.9740493 +1 -111.6712174 +1 3 1 4
O 1.58523078 +1 51.8934251 +1 -134.9512173 +1 3 1 5
O 2.22460736 +1 179.9967762 +1 179.3892840 +1 1 2 3
H 0.97520772 +1 105.5830626 +1 -65.8313494 +1 2 1 3
H 0.99145538 +1 99.7700836 +1 107.5433753 +1 2 1 8
O 1.44174196 +1 115.8109402 +1 -157.2215815 +1 3 6 1
H 1.07245877 +1 101.6544027 +1 171.5964077 +1 7 1 2
H 0.95710393 +1 130.0640930 +1 118.3047009 +1 7 1 11